GENERAL INFO

Title: 000219635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7NO4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -625.753634155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2144 2.1579 0.0859 6.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2315 -70.7109 -70.0436 -9.8513 -0.0319 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -625.753625183 Eh
Zero-point correction 0.135143 Eh
Thermal correction to Energy 0.145628 Eh
Thermal correction to Enthalpy 0.146572 Eh
Thermal correction to Gibbs Free Energy 0.098892 Eh
Sum of electronic and zero-point Energies -625.618482 Eh
Sum of electronic and thermal Energies -625.607997 Eh
Sum of electronic and thermal Enthalpies -625.607053 Eh
Sum of electronic and thermal Free Energies -625.654733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2768 -1.9714 0.0031 6.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8406 -71.3371 -70.0413 -9.7004 0.0095 0.0055

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